(1S,5R)-N-(2-chloro-6-methylphenyl)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 505011
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: C(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Nc1c(Cl)cccc1C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1c(C)cccc1Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-13-5-4-6-16(20)18(13)21-19(26)24-10-14-7-8-15(24)11-23(9-14)12-17(25)22(2)3/h4-6,14-15H,7-12H2,1-3H3,(H,21,26)/t14-,15+/m0/s1
• InChIKey: VUKWXOBKXKZZGC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-chloro-6-methylphenyl)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-chloro-6-methylphenyl)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-chloro-6-methylphenyl)-3-[2-(dimethylamino)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.131769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2313885
• LogD (pH = 7.4): 1.7469777
• Log P: 1.9778274
• 摩尔折射率: 104.8088 cm^3
• 极化性: 39.702538 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3